methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate

C13H19NO5 — CID 139531158

IUPACmethyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(OC2CC(O)C2)no1)C(C)C
InChIInChI=1S/C13H19NO5/c1-7(2)12(13(16)17-3)10-6-11(14-19-10)18-9-4-8(15)5-9/h6-9,12,15H,4-5H2,1-3H3
InChIKeyCOOKYQHGQAFPAI-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.49
Rot. Bonds5

About methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 139531158) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID139531158
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(OC2CC(O)C2)no1)C(C)C
InChIInChI=1S/C13H19NO5/c1-7(2)12(13(16)17-3)10-6-11(14-19-10)18-9-4-8(15)5-9/h6-9,12,15H,4-5H2,1-3H3
InChIKeyCOOKYQHGQAFPAI-UHFFFAOYSA-N
XLogP1.49
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate (CID 139531158) is methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(OC2CC(O)C2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is COOKYQHGQAFPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7(2)12(13(16)17-3)10-6-11(14-19-10)18-9-4-8(15)5-9/h6-9,12,15H,4-5H2,1-3H3.
What are the key properties of methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 269.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 139531158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).